methyl 6-(chloromethyl)pyridine-2-carboxylate

• ChemBase ID: 290053
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: O=C(OC)c1nc(CCl)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)CCl
• InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)7-4-2-3-6(5-9)10-7/h2-4H,5H2,1H3
• InChIKey: GJPCYWXDNLDHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(chloromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-(chloromethyl)pyridine-2-carboxylate
• Synonyms: Methyl 6-(chloromethyl)picolinate; 6-CHLOROMETHYL-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 220040-48-2
• PubChem SID: 180675584
• PubChem CID: 53404482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6135923
• LogD (pH = 7.4): 1.6136143
• Log P: 1.6136147
• Molar Refractivity: 44.8991 cm^3
• Polarizability: 17.577515 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%